1-([1,1'-biphenyl]-4-ylmethyl)quinuclidin-1-ium bromide

ID: ALA4780767

Chembl Id: CHEMBL4780767

PubChem CID: 162663740

Max Phase: Preclinical

Molecular Formula: C20H24BrN

Molecular Weight: 278.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  [Br-].c1ccc(-c2ccc(C[N+]34CCC(CC3)CC4)cc2)cc1

Standard InChI:  InChI=1S/C20H24N.BrH/c1-2-4-19(5-3-1)20-8-6-18(7-9-20)16-21-13-10-17(11-14-21)12-15-21;/h1-9,17H,10-16H2;1H/q+1;/p-1

Standard InChI Key:  BWTMLYRNNCHMRR-UHFFFAOYSA-M

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 278.42

Molecular Weight (Monoisotopic): 278.1903

AlogP: 4.48

#Rotatable Bonds: 3

Polar Surface Area: 0.00

Molecular Species: NEUTRAL

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.06

CX LogD: 0.06

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.73

Np Likeness Score: -0.08

References

1. Serrán-Aguilera L,Mariotto E,Rubbini G,Castro Navas FF,Marco C,Carrasco-Jiménez MP,Ballarotto M,Macchiarulo A,Hurtado-Guerrero R,Viola G,Lopez-Cara LC.  (2020)  Synthesis, biological evaluation, in silico modeling and crystallization of novel small monocationic molecules with potent antiproliferative activity by dual mechanism.,  207  [PMID:32977218] [10.1016/j.ejmech.2020.112797]

Source

Source(1):

• Scientific Literature